6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid

C20H13ClF3NO8S — CID 23060660

IUPAC6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
SMILESCOC(=O)c1ccc(Cn2c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C20H13ClF3NO8S/c1-32-19(29)11-4-2-10(3-5-11)9-25-15(18(27)28)16(33-34(30,31)20(22,23)24)14-8-12(21)6-7-13(14)17(25)26/h2-8H,9H2,1H3,(H,27,28)
InChIKeyQHMDFWMYHWJJMB-UHFFFAOYSA-N
MW519.84 g/mol
LogP3.42
Rot. Bonds6

About 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid

6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid (PubChem CID 23060660) has the molecular formula C20H13ClF3NO8S and a molecular weight of 519.84 g/mol. Its IUPAC name is 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
PubChem CID23060660
Molecular FormulaC20H13ClF3NO8S
Molecular Weight519.84 g/mol
Exact Mass519.00
IUPAC Name6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
SMILESCOC(=O)c1ccc(Cn2c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C20H13ClF3NO8S/c1-32-19(29)11-4-2-10(3-5-11)9-25-15(18(27)28)16(33-34(30,31)20(22,23)24)14-8-12(21)6-7-13(14)17(25)26/h2-8H,9H2,1H3,(H,27,28)
InChIKeyQHMDFWMYHWJJMB-UHFFFAOYSA-N
XLogP3.42
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.84
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6,7-dichloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
CID 22175493
Ethyl 6-chloro-2-methyl-1-oxo-4-trifluoromethane-sulfonyloxy-1,2-dihydro-3-isoquinolinecarboxylate
CID 22175806
Ethyl 7-chloro-2-methyl-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydro-3-isoquinolinecarboxylate
CID 22176275
tert-Butyl 6,7-dichloro-2-neopentyl-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydro-3-isoquinolinecarboxylate
CID 23102887
6,7-Dichloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 60205922
2-Benzyl-6-chloro-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydroisoquinoline-3-carboxylic acid methyl ester
CID 86599557
6-Chloro-2-(4-methoxycarbonylbenzyl)-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydroisoquinoline-3-carboxylic acid methyl ester
CID 86599562
6-Chloro-2-(4-methanesulfonylbenzyl)-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydroisoquinoline-3-carboxylic acid methyl ester
CID 86599564
6,7-Dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 87857803
6-Chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 140127883
7-Chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 141056476
6-Chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 23060635

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid (CID 23060660) is 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid is COC(=O)c1ccc(Cn2c(C(=O)O)c(OS(=O)(=O)C(F)(F)F)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
The InChIKey is QHMDFWMYHWJJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO8S/c1-32-19(29)11-4-2-10(3-5-11)9-25-15(18(27)28)16(33-34(30,31)20(22,23)24)14-8-12(21)6-7-13(14)17(25)26/h2-8H,9H2,1H3,(H,27,28).
What are the key properties of 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid?
6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid has a molecular weight of 519.84 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).